< Back to small molecule database

US11091495, Example 32

E3L036043
Internal ID: BDB036043
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB036043/BDB036043.sdf
Basic Properties
Compound ID
E3L036043
Internal ID
BDB036043
Molecular formula
C25H19F3N6O2
Molecular weight
492.461000
Exact mass
492.152159
XLogP
3.9341
TPSA
95.5500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
WTANIBLXUWSPSF-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cc(F)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1F
Aliases
BDBM725157 (preferred) US11091495, Example 32 (source_name) BDBM725157 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM725157 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM725157 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725157 Open - 10.7270/Q2V69NQ4
PubChem CID155788080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cc(F)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036043/BDB036043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036043/BDB036043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036043/BDB036043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036043/BDB036043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036043/BDB036043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM725157 IC50 300 nM Moderate DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM725157 IC50 300 nM Moderate DOI: 10.7270/Q2V69NQ4 1